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bond/react: change 'general name' for method 

and update contact info
This commit is contained in:
Jacob Gissinger 2020-05-23 23:32:49 -06:00
parent faec8ac2be
commit 375fb4b314
3 changed files with 6 additions and 6 deletions
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2
doc/src/Packages_details.rst
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@ -2064,7 +2064,7 @@ molecules, and chiral-sensitive reactions.
* examples/USER/reaction
* `2017 LAMMPS Workshop <https://lammps.sandia.gov/workshops/Aug17/pdf/gissinger.pdf>`_
* `2019 LAMMPS Workshop <https://lammps.sandia.gov/workshops/Aug19/talk_gissinger.pdf>`_
* disarmmd.org
* reacter.org
----------

2
doc/utils/sphinx-config/false_positives.txt
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@ -629,7 +629,6 @@ dipolar
dir
Direc
dirname
disarmmd
discoverable
discretization
discretized
@ -2456,6 +2455,7 @@ rdc
rdf
RDideal
rdx
reacter
README
realtime
reamin

8
src/USER-REACTION/README
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@ -1,4 +1,4 @@
This package implements the DisARMMD protocol (disarmmd.org) as
This package implements the REACTER protocol (reacter.org) as
"fix bond/react." This fix allows for complex topology changes
during a running MD simulation, when using classical force fields.
Topology changes are defined in pre- and post-reaction molecule
@ -6,7 +6,7 @@ templates and can include creation and deletion of bonds, angles,
dihedrals, impropers, atom types, bond types, angle types,
dihedral types, improper types, and/or atomic charges.
The DisARMMD protocol is a method for modeling chemical reactions in
The REACTER protocol is a method for modeling chemical reactions in
classical molecular dynamics simulations. It was developed to build
physically-realistic initial configurations for amorphous or
crosslinked materials. Any number of competing or reversible reaction
@ -15,9 +15,9 @@ advanced options currently available include reaction constraints
(e.g. angle and Arrhenius constraints), deletion of reaction
byproducts or other small molecules, and chiral-sensitive reactions.
The DisARMMD methodology is detailed in:
The REACTER methodology is detailed in:
Gissinger et al., Polymer 128, 211-217 (2017)
https://doi.org/10.1016/j.polymer.2017.09.038
This package was created by Jacob Gissinger (info@disarmmd.org),
This package was created by Jacob Gissinger (jrgiss05@gmail.com),
while at the NASA Langley Research Center.